1-(4-cyclohexylphenyl)-3-[2-(1H-imidazol-4-yl)ethyl]urea

• ChemBase编号: 440923
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(c[nH]c1)CCNC(=O)Nc1ccc(cc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C1CCCCC1)NCCc1nc[nH]c1
• InChI: InChI=1S/C18H24N4O/c23-18(20-11-10-17-12-19-13-21-17)22-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-9,12-14H,1-5,10-11H2,(H,19,21)(H2,20,22,23)
• InChIKey: DRTZZGPDDXJMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexylphenyl)-3-[2-(1H-imidazol-4-yl)ethyl]urea
• IUPAC传统名: 1-(4-cyclohexylphenyl)-3-[2-(1H-imidazol-4-yl)ethyl]urea
• 别名: N-(4-cyclohexylphenyl)-N'-[2-(1H-imidazol-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.035249
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.3514702
• LogD (pH = 7.4): 3.0885384
• Log P: 3.1405637
• 摩尔折射率: 92.4306 cm^3
• 极化性: 34.83213 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.44
• LOG S: -4.42
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5